(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol

C21H32O2 — CID 153099733

IUPAC(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1C(CC)C(C)(C)[C@H]21
InChIInChI=1S/C21H32O2/c1-6-8-9-10-14-11-16(22)19-17(12-14)23-13(3)18-15(7-2)21(4,5)20(18)19/h11-13,15,18,20,22H,6-10H2,1-5H3/t13-,15?,18+,20-/m0/s1
InChIKeyVQVANJBBIADGES-FJQGMXSFSA-N
MW316.49 g/mol
LogP5.67
Rot. Bonds5

About (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol

(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol (PubChem CID 153099733) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol.

Molecular Properties

Compound Name(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
PubChem CID153099733
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1C(CC)C(C)(C)[C@H]21
InChIInChI=1S/C21H32O2/c1-6-8-9-10-14-11-16(22)19-17(12-14)23-13(3)18-15(7-2)21(4,5)20(18)19/h11-13,15,18,20,22H,6-10H2,1-5H3/t13-,15?,18+,20-/m0/s1
InChIKeyVQVANJBBIADGES-FJQGMXSFSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,13R)-9,14,14-trimethyl-5-pentyl-8-oxatetracyclo[9.2.1.02,7.09,13]tetradeca-2,4,6-trien-3-ol
CID 170610379
(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
CID 142136715
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
9-methyl-5-pentyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 14060715
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
CID 162808630
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
CID 628748
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832

Frequently Asked Questions

What is the IUPAC name of (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol?
The IUPAC name of (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol (CID 153099733) is (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol.
What is the SMILES notation for (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol?
The canonical SMILES for (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol is CCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1C(CC)C(C)(C)[C@H]21.
What is the InChIKey of (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol?
The InChIKey is VQVANJBBIADGES-FJQGMXSFSA-N. The full InChI is InChI=1S/C21H32O2/c1-6-8-9-10-14-11-16(22)19-17(12-14)23-13(3)18-15(7-2)21(4,5)20(18)19/h11-13,15,18,20,22H,6-10H2,1-5H3/t13-,15?,18+,20-/m0/s1.
What are the key properties of (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol?
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol has a molecular weight of 316.49 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol is sourced from PubChem (CID 153099733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).